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[ CAS No. 1031417-77-2 ] {[proInfo.proName]}

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Chemical Structure| 1031417-77-2
Chemical Structure| 1031417-77-2
Structure of 1031417-77-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1031417-77-2 ]

CAS No. :1031417-77-2 MDL No. :MFCD11043008
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DNMTXRJELGPOGW-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :21753091
Synonyms :

Calculated chemistry of [ 1031417-77-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.95
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.673 mg/ml ; 0.00382 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.668 mg/ml ; 0.00379 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.52 mg/ml ; 0.0143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 1031417-77-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1031417-77-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1031417-77-2 ]
  • Downstream synthetic route of [ 1031417-77-2 ]

[ 1031417-77-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1007219-73-9 ]
  • [ 74-88-4 ]
  • [ 1031417-77-2 ]
YieldReaction ConditionsOperation in experiment
96%
Stage #2: Heating / reflux
Methyl 1H-indazole-6-carboxylate was prepared according to the procedure disclosed in J. Med. Chem. 2000, 43 (1), 41-58 (example 12b, page 49). Alkylation was done under standard conditions (sodium hexamethyldisilazide, THF, iodomethane, reflux) provided methyl 1-methyl-1 H-indazole-6- carboxylate (43percent). Saponification was done under standard conditions (1 N NaOH) afforded the title product (96percent).
Reference: [1] Patent: WO2008/65508, 2008, A1, . Location in patent: Page/Page column 34
  • 2
  • [ 170487-40-8 ]
  • [ 1031417-77-2 ]
Reference: [1] Patent: WO2008/65508, 2008, A1,
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